研究目的
To understand the behavior of the CH3NH3PbI3 (MAPI) perovskite solar cell absorber surface when interfaced with oxides or molecules through atomic-level description.
研究成果
Using the MYP interatomic potentials for MAPI through classical MD simulations, the orthorhombic-to-tetragonal-to-cubic phase transitions and the associated dynamics of the MA+ molecules as a function of the temperature in the bulk material were reproduced. An ultrathin film with two (001) PbI2-terminated surfaces was modeled, and the phase transitions and the organic molecule dynamical behavior were studied.
研究不足
The underestimation of the computed tetragonal-to-cubic transition temperature compared to the experimental one might be related to the simplicity of the ionic MYP model, which does not properly capture the covalent character of the Pb-I bonding.
1：Experimental Design and Method Selection:
Classical molecular dynamics simulations of MAPI using a MYP force field derived from ab initio calculations. The slab method is applied to model a thin film with two (001) PbI2-terminated surfaces.
2：Sample Selection and Data Sources:
MAPI perovskite is modeled as a thin film with specific thicknesses and surface terminations.
3：List of Experimental Equipment and Materials:
DLPOLY code for MD simulations, MYP force field.
4：Experimental Procedures and Operational Workflow:
MD simulations are performed with a Nosé-Hoover thermostat and barostat, using a time step of 0.5 fs. Bulk and surface properties are analyzed at varying temperatures.
5：5 fs. Bulk and surface properties are analyzed at varying temperatures.
Data Analysis Methods:
5. Data Analysis Methods: Temperature evolution of structural properties, particularly the orientations of the MA+ cations at the surface and along the growth direction, are analyzed.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
